N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase编号: 842580
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C(C)C)c(c3)F)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(F)c(c2)NC(=O)C(C)C
• InChI: InChI=1S/C17H20FN5O2/c1-4-23-16(19-8-20-23)11-6-15(24)21-13-7-14(12(18)5-10(11)13)22-17(25)9(2)3/h5,7-9,11H,4,6H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: DPGFDRCXFSHTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.745605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7810361
• LogD (pH = 7.4): 1.781083
• Log P: 1.7811024
• 摩尔折射率: 105.3877 cm^3
• 极化性: 33.75289 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4